3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid

C32H26N2O4 — CID 10051782

IUPAC3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(Cc1cccc(-c2ccc(Nc3cccc(C(=O)O)c3)cc2)c1)C(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C32H26N2O4/c1-34(31(36)26-9-8-25-19-30(35)15-12-24(25)17-26)20-21-4-2-5-23(16-21)22-10-13-28(14-11-22)33-29-7-3-6-27(18-29)32(37)38/h2-19,33,35H,20H2,1H3,(H,37,38)
InChIKeyDHWWQUGPLQBXSM-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.93
Rot. Bonds7

About 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid

3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid (PubChem CID 10051782) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
PubChem CID10051782
Molecular FormulaC32H26N2O4
Molecular Weight502.57 g/mol
Exact Mass502.19
IUPAC Name3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid
SMILESCN(Cc1cccc(-c2ccc(Nc3cccc(C(=O)O)c3)cc2)c1)C(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C32H26N2O4/c1-34(31(36)26-9-8-25-19-30(35)15-12-24(25)17-26)20-21-4-2-5-23(16-21)22-10-13-28(14-11-22)33-29-7-3-6-27(18-29)32(37)38/h2-19,33,35H,20H2,1H3,(H,37,38)
InChIKeyDHWWQUGPLQBXSM-UHFFFAOYSA-N
XLogP6.93
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid?
The IUPAC name of 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid (CID 10051782) is 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid is CN(Cc1cccc(-c2ccc(Nc3cccc(C(=O)O)c3)cc2)c1)C(=O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid?
The InChIKey is DHWWQUGPLQBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-34(31(36)26-9-8-25-19-30(35)15-12-24(25)17-26)20-21-4-2-5-23(16-21)22-10-13-28(14-11-22)33-29-7-3-6-27(18-29)32(37)38/h2-19,33,35H,20H2,1H3,(H,37,38).
What are the key properties of 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid?
3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid has a molecular weight of 502.57 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[(6-hydroxynaphthalene-2-carbonyl)-methylamino]methyl]phenyl]anilino]benzoic acid is sourced from PubChem (CID 10051782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).